ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 502068
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)N)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnc(nc1)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c1-2-27-18(26)20(10-15-5-3-6-17(21)9-15)7-4-8-25(14-20)13-16-11-23-19(22)24-12-16/h3,5-6,9,11-12H,2,4,7-8,10,13-14H2,1H3,(H2,22,23,24)
• InChIKey: CZLWZKIPLFSFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2-amino-5-pyrimidinyl)methyl]-3-(3-chlorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.769384
• LogD (pH = 7.4): 2.540333
• Log P: 3.311144
• 摩尔折射率: 107.6588 cm^3
• 极化性: 41.120102 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.21
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 5